USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0.327 X(o=0.33,f=0) USER MOD Single : A 11 SER OG : rot 64:sc= 0.0835 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00656) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 1.1 (180deg=1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.443 31.004 14.341 1.00 0.00 N ATOM 34 CA CYS A 3 20.574 31.509 13.557 1.00 0.00 C ATOM 35 C CYS A 3 20.241 32.849 12.873 1.00 0.00 C ATOM 36 O CYS A 3 19.202 32.983 12.218 1.00 0.00 O ATOM 37 CB CYS A 3 20.964 30.472 12.493 1.00 0.00 C ATOM 38 SG CYS A 3 22.210 31.023 11.291 1.00 0.00 S ATOM 0 HA CYS A 3 21.406 31.679 14.240 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.339 29.582 12.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.066 30.177 11.951 1.00 0.00 H new ATOM 43 N ASN A 4 21.147 33.823 12.979 1.00 0.00 N ATOM 44 CA ASN A 4 21.171 35.081 12.229 1.00 0.00 C ATOM 45 C ASN A 4 22.592 35.204 11.644 1.00 0.00 C ATOM 46 O ASN A 4 23.470 35.834 12.234 1.00 0.00 O ATOM 47 CB ASN A 4 20.815 36.262 13.155 1.00 0.00 C ATOM 48 CG ASN A 4 19.369 36.372 13.635 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.038 37.260 14.414 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.458 35.543 13.193 1.00 0.00 N ATOM 0 H ASN A 4 21.930 33.751 13.629 1.00 0.00 H new ATOM 0 HA ASN A 4 20.433 35.096 11.427 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.458 36.206 14.034 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.067 37.186 12.634 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.489 35.641 13.497 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.717 34.799 12.545 1.00 0.00 H new ATOM 57 N LEU A 5 22.826 34.570 10.495 1.00 0.00 N ATOM 58 CA LEU A 5 24.157 34.339 9.916 1.00 0.00 C ATOM 59 C LEU A 5 24.962 35.626 9.729 1.00 0.00 C ATOM 60 O LEU A 5 26.139 35.679 10.088 1.00 0.00 O ATOM 61 CB LEU A 5 23.955 33.547 8.612 1.00 0.00 C ATOM 62 CG LEU A 5 25.193 32.990 7.884 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.976 34.041 7.098 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.144 32.233 8.813 1.00 0.00 C ATOM 0 H LEU A 5 22.074 34.190 9.921 1.00 0.00 H new ATOM 0 HA LEU A 5 24.769 33.759 10.606 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.297 32.707 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.423 34.192 7.913 1.00 0.00 H new ATOM 0 HG LEU A 5 24.773 32.286 7.166 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.832 33.571 6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.330 34.485 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.325 34.818 7.778 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.996 31.866 8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.496 32.903 9.598 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.619 31.391 9.263 1.00 0.00 H new ATOM 76 N ARG A 6 24.329 36.706 9.254 1.00 0.00 N ATOM 77 CA ARG A 6 24.995 38.005 9.069 1.00 0.00 C ATOM 78 C ARG A 6 25.533 38.591 10.376 1.00 0.00 C ATOM 79 O ARG A 6 26.637 39.140 10.390 1.00 0.00 O ATOM 80 CB ARG A 6 24.042 38.989 8.369 1.00 0.00 C ATOM 81 CG ARG A 6 23.936 38.673 6.869 1.00 0.00 C ATOM 82 CD ARG A 6 23.041 39.680 6.142 1.00 0.00 C ATOM 83 NE ARG A 6 23.117 39.467 4.688 1.00 0.00 N ATOM 84 CZ ARG A 6 23.764 40.204 3.803 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.321 41.346 4.084 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.882 39.796 2.577 1.00 0.00 N ATOM 0 H ARG A 6 23.344 36.706 8.987 1.00 0.00 H new ATOM 0 HA ARG A 6 25.865 37.836 8.435 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.055 38.934 8.827 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.401 40.009 8.506 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.931 38.682 6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.536 37.668 6.736 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.010 39.572 6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.352 40.696 6.385 1.00 0.00 H new ATOM 0 HE ARG A 6 22.613 38.659 4.322 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.271 41.718 5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.807 41.869 3.356 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.475 38.904 2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.382 40.367 1.895 1.00 0.00 H new ATOM 100 N ARG A 7 24.790 38.427 11.481 1.00 0.00 N ATOM 101 CA ARG A 7 25.218 38.799 12.844 1.00 0.00 C ATOM 102 C ARG A 7 26.232 37.798 13.417 1.00 0.00 C ATOM 103 O ARG A 7 27.170 38.218 14.088 1.00 0.00 O ATOM 104 CB ARG A 7 24.004 38.981 13.773 1.00 0.00 C ATOM 105 CG ARG A 7 23.102 40.163 13.365 1.00 0.00 C ATOM 106 CD ARG A 7 21.972 40.386 14.390 1.00 0.00 C ATOM 107 NE ARG A 7 21.107 41.519 14.006 1.00 0.00 N ATOM 108 CZ ARG A 7 20.603 42.457 14.789 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.848 42.550 16.061 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.819 43.373 14.318 1.00 0.00 N ATOM 0 H ARG A 7 23.854 38.023 11.454 1.00 0.00 H new ATOM 0 HA ARG A 7 25.729 39.759 12.779 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.414 38.065 13.773 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.355 39.135 14.794 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.702 41.069 13.280 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.672 39.972 12.382 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.371 39.480 14.473 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.403 40.574 15.373 1.00 0.00 H new ATOM 0 HE ARG A 7 20.869 41.586 13.016 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.463 41.873 16.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.426 43.300 16.608 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.580 43.379 13.326 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.440 44.088 14.938 1.00 0.00 H new ATOM 124 N CYS A 8 26.096 36.502 13.127 1.00 0.00 N ATOM 125 CA CYS A 8 27.072 35.472 13.506 1.00 0.00 C ATOM 126 C CYS A 8 28.471 35.743 12.919 1.00 0.00 C ATOM 127 O CYS A 8 29.475 35.657 13.626 1.00 0.00 O ATOM 128 CB CYS A 8 26.537 34.098 13.077 1.00 0.00 C ATOM 129 SG CYS A 8 27.658 32.707 13.371 1.00 0.00 S ATOM 0 H CYS A 8 25.295 36.131 12.616 1.00 0.00 H new ATOM 0 HA CYS A 8 27.196 35.493 14.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.603 33.909 13.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.300 34.134 12.014 1.00 0.00 H new ATOM 134 N GLU A 9 28.556 36.172 11.655 1.00 0.00 N ATOM 135 CA GLU A 9 29.815 36.643 11.065 1.00 0.00 C ATOM 136 C GLU A 9 30.414 37.825 11.840 1.00 0.00 C ATOM 137 O GLU A 9 31.603 37.806 12.155 1.00 0.00 O ATOM 138 CB GLU A 9 29.601 37.044 9.600 1.00 0.00 C ATOM 139 CG GLU A 9 29.379 35.849 8.663 1.00 0.00 C ATOM 140 CD GLU A 9 29.198 36.277 7.198 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.135 37.495 6.892 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.178 35.387 6.314 1.00 0.00 O1- ATOM 0 H GLU A 9 27.761 36.203 11.016 1.00 0.00 H new ATOM 0 HA GLU A 9 30.522 35.815 11.121 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.741 37.710 9.536 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.468 37.609 9.256 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.228 35.170 8.738 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.498 35.295 8.988 1.00 0.00 H new ATOM 149 N LEU A 10 29.601 38.822 12.207 1.00 0.00 N ATOM 150 CA LEU A 10 30.038 39.992 12.970 1.00 0.00 C ATOM 151 C LEU A 10 30.491 39.645 14.404 1.00 0.00 C ATOM 152 O LEU A 10 31.436 40.258 14.908 1.00 0.00 O ATOM 153 CB LEU A 10 28.901 41.028 12.915 1.00 0.00 C ATOM 154 CG LEU A 10 29.159 42.323 13.700 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.401 43.082 13.225 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.957 43.249 13.540 1.00 0.00 C ATOM 0 H LEU A 10 28.607 38.837 11.978 1.00 0.00 H new ATOM 0 HA LEU A 10 30.936 40.416 12.521 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.715 41.285 11.872 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.991 40.566 13.297 1.00 0.00 H new ATOM 0 HG LEU A 10 29.321 42.032 14.738 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.525 43.986 13.821 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.281 42.448 13.339 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.283 43.353 12.176 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.132 44.171 14.094 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.815 43.481 12.485 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.065 42.757 13.927 1.00 0.00 H new ATOM 168 N SER A 11 29.903 38.619 15.029 1.00 0.00 N ATOM 169 CA SER A 11 30.387 38.061 16.303 1.00 0.00 C ATOM 170 C SER A 11 31.826 37.539 16.191 1.00 0.00 C ATOM 171 O SER A 11 32.635 37.763 17.095 1.00 0.00 O ATOM 172 CB SER A 11 29.498 36.907 16.786 1.00 0.00 C ATOM 173 OG SER A 11 28.156 37.304 17.006 1.00 0.00 O ATOM 0 H SER A 11 29.074 38.148 14.666 1.00 0.00 H new ATOM 0 HA SER A 11 30.353 38.881 17.020 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.519 36.105 16.048 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.908 36.500 17.710 1.00 0.00 H new ATOM 0 HG SER A 11 27.757 37.591 16.158 1.00 0.00 H new ATOM 179 N CYS A 12 32.172 36.881 15.079 1.00 0.00 N ATOM 180 CA CYS A 12 33.514 36.334 14.850 1.00 0.00 C ATOM 181 C CYS A 12 34.484 37.335 14.197 1.00 0.00 C ATOM 182 O CYS A 12 35.700 37.172 14.309 1.00 0.00 O ATOM 183 CB CYS A 12 33.419 35.072 13.997 1.00 0.00 C ATOM 184 SG CYS A 12 32.232 33.830 14.566 1.00 0.00 S ATOM 0 H CYS A 12 31.525 36.712 14.308 1.00 0.00 H new ATOM 0 HA CYS A 12 33.926 36.101 15.832 1.00 0.00 H new ATOM 0 HB2 CYS A 12 33.155 35.362 12.980 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.406 34.611 13.951 1.00 0.00 H new ATOM 189 N ARG A 13 33.980 38.403 13.566 1.00 0.00 N ATOM 190 CA ARG A 13 34.800 39.495 13.012 1.00 0.00 C ATOM 191 C ARG A 13 35.606 40.207 14.105 1.00 0.00 C ATOM 192 O ARG A 13 36.765 40.560 13.885 1.00 0.00 O ATOM 193 CB ARG A 13 33.888 40.456 12.230 1.00 0.00 C ATOM 194 CG ARG A 13 34.643 41.487 11.379 1.00 0.00 C ATOM 195 CD ARG A 13 35.492 40.838 10.281 1.00 0.00 C ATOM 196 NE ARG A 13 36.131 41.856 9.427 1.00 0.00 N ATOM 197 CZ ARG A 13 35.875 42.112 8.157 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.868 41.591 7.518 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 36.644 42.916 7.490 1.00 0.00 N ATOM 0 H ARG A 13 32.979 38.537 13.423 1.00 0.00 H new ATOM 0 HA ARG A 13 35.539 39.083 12.325 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.236 39.872 11.580 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.246 40.984 12.935 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.927 42.170 10.923 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.286 42.084 12.025 1.00 0.00 H new ATOM 0 HD2 ARG A 13 36.257 40.208 10.734 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.865 40.188 9.670 1.00 0.00 H new ATOM 0 HE ARG A 13 36.852 42.427 9.867 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.234 40.953 7.999 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.713 41.821 6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 13 37.446 43.350 7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 13 36.447 43.114 6.509 1.00 0.00 H new ATOM 213 N SER A 14 35.056 40.282 15.321 1.00 0.00 N ATOM 214 CA SER A 14 35.746 40.714 16.551 1.00 0.00 C ATOM 215 C SER A 14 36.942 39.822 16.950 1.00 0.00 C ATOM 216 O SER A 14 37.699 40.183 17.853 1.00 0.00 O ATOM 217 CB SER A 14 34.753 40.712 17.718 1.00 0.00 C ATOM 218 OG SER A 14 33.602 41.489 17.438 1.00 0.00 O ATOM 0 H SER A 14 34.080 40.035 15.487 1.00 0.00 H new ATOM 0 HA SER A 14 36.136 41.709 16.339 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.454 39.687 17.937 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.243 41.099 18.611 1.00 0.00 H new ATOM 0 HG SER A 14 32.993 41.461 18.206 1.00 0.00 H new ATOM 224 N LEU A 15 37.127 38.670 16.289 1.00 0.00 N ATOM 225 CA LEU A 15 38.207 37.689 16.488 1.00 0.00 C ATOM 226 C LEU A 15 39.128 37.525 15.264 1.00 0.00 C ATOM 227 O LEU A 15 40.108 36.783 15.347 1.00 0.00 O ATOM 228 CB LEU A 15 37.594 36.316 16.839 1.00 0.00 C ATOM 229 CG LEU A 15 36.578 36.318 17.987 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.017 34.911 18.175 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.235 36.775 19.289 1.00 0.00 C ATOM 0 H LEU A 15 36.485 38.378 15.552 1.00 0.00 H new ATOM 0 HA LEU A 15 38.824 38.071 17.302 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.108 35.917 15.949 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.403 35.632 17.095 1.00 0.00 H new ATOM 0 HG LEU A 15 35.774 37.010 17.736 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.295 34.913 18.991 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.526 34.590 17.257 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.829 34.224 18.411 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.497 36.769 20.091 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.051 36.098 19.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.627 37.784 19.164 1.00 0.00 H new ATOM 243 N GLY A 16 38.795 38.157 14.132 1.00 0.00 N ATOM 244 CA GLY A 16 39.461 37.943 12.840 1.00 0.00 C ATOM 245 C GLY A 16 39.034 36.666 12.099 1.00 0.00 C ATOM 246 O GLY A 16 39.687 36.287 11.121 1.00 0.00 O ATOM 0 H GLY A 16 38.042 38.844 14.087 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.263 38.802 12.199 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.538 37.908 13.004 1.00 0.00 H new ATOM 250 N LEU A 17 37.978 35.978 12.555 1.00 0.00 N ATOM 251 CA LEU A 17 37.403 34.792 11.891 1.00 0.00 C ATOM 252 C LEU A 17 36.154 35.161 11.081 1.00 0.00 C ATOM 253 O LEU A 17 35.691 36.302 11.069 1.00 0.00 O ATOM 254 CB LEU A 17 37.032 33.695 12.919 1.00 0.00 C ATOM 255 CG LEU A 17 38.079 33.301 13.957 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.778 32.003 14.707 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.510 33.206 13.421 1.00 0.00 C ATOM 0 H LEU A 17 37.487 36.233 13.412 1.00 0.00 H new ATOM 0 HA LEU A 17 38.168 34.406 11.217 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.141 34.025 13.453 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.757 32.798 12.365 1.00 0.00 H new ATOM 0 HG LEU A 17 38.013 34.139 14.650 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.575 31.803 15.423 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.830 32.100 15.237 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.713 31.179 13.997 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.183 32.921 14.229 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.554 32.456 12.631 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.813 34.173 13.021 1.00 0.00 H new ATOM 269 N LEU A 18 35.595 34.148 10.429 1.00 0.00 N ATOM 270 CA LEU A 18 34.259 34.176 9.825 1.00 0.00 C ATOM 271 C LEU A 18 33.317 33.351 10.725 1.00 0.00 C ATOM 272 O LEU A 18 33.793 32.513 11.496 1.00 0.00 O ATOM 273 CB LEU A 18 34.340 33.669 8.371 1.00 0.00 C ATOM 274 CG LEU A 18 33.088 33.911 7.507 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.851 35.401 7.259 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.257 33.226 6.150 1.00 0.00 C ATOM 0 H LEU A 18 36.070 33.255 10.300 1.00 0.00 H new ATOM 0 HA LEU A 18 33.855 35.187 9.765 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.191 34.147 7.886 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.544 32.598 8.390 1.00 0.00 H new ATOM 0 HG LEU A 18 32.236 33.501 8.049 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.959 35.530 6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.713 35.911 8.212 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.712 35.825 6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.369 33.400 5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.130 33.635 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.392 32.154 6.298 1.00 0.00 H new ATOM 288 N GLY A 19 32.009 33.609 10.664 1.00 0.00 N ATOM 289 CA GLY A 19 30.986 32.916 11.460 1.00 0.00 C ATOM 290 C GLY A 19 30.104 31.991 10.624 1.00 0.00 C ATOM 291 O GLY A 19 29.782 32.308 9.475 1.00 0.00 O ATOM 0 H GLY A 19 31.620 34.321 10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.474 32.334 12.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.358 33.655 11.958 1.00 0.00 H new ATOM 295 N LYS A 20 29.730 30.846 11.205 1.00 0.00 N ATOM 296 CA LYS A 20 28.921 29.781 10.592 1.00 0.00 C ATOM 297 C LYS A 20 27.920 29.209 11.611 1.00 0.00 C ATOM 298 O LYS A 20 28.273 28.961 12.763 1.00 0.00 O ATOM 299 CB LYS A 20 29.910 28.731 10.044 1.00 0.00 C ATOM 300 CG LYS A 20 29.302 27.628 9.165 1.00 0.00 C ATOM 301 CD LYS A 20 28.986 26.335 9.935 1.00 0.00 C ATOM 302 CE LYS A 20 28.340 25.250 9.060 1.00 0.00 C ATOM 303 NZ LYS A 20 29.244 24.772 7.982 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.996 30.623 12.164 1.00 0.00 H new ATOM 0 HA LYS A 20 28.308 30.153 9.771 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.675 29.249 9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.413 28.259 10.888 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.386 28.002 8.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.993 27.399 8.354 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.907 25.943 10.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.319 26.568 10.765 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.051 24.407 9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.426 25.644 8.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.773 24.018 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.473 25.562 7.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.120 24.401 8.402 1.00 0.00 H new ATOM 317 N CYS A 21 26.674 28.983 11.200 1.00 0.00 N ATOM 318 CA CYS A 21 25.657 28.331 12.034 1.00 0.00 C ATOM 319 C CYS A 21 25.671 26.807 11.831 1.00 0.00 C ATOM 320 O CYS A 21 25.655 26.344 10.689 1.00 0.00 O ATOM 321 CB CYS A 21 24.270 28.897 11.707 1.00 0.00 C ATOM 322 SG CYS A 21 24.006 30.630 12.163 1.00 0.00 S ATOM 0 H CYS A 21 26.336 29.247 10.275 1.00 0.00 H new ATOM 0 HA CYS A 21 25.889 28.535 13.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.097 28.791 10.636 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.520 28.288 12.213 1.00 0.00 H new ATOM 327 N ILE A 22 25.671 26.033 12.923 1.00 0.00 N ATOM 328 CA ILE A 22 25.554 24.561 12.893 1.00 0.00 C ATOM 329 C ILE A 22 24.107 24.141 12.604 1.00 0.00 C ATOM 330 O ILE A 22 23.841 23.384 11.674 1.00 0.00 O ATOM 331 CB ILE A 22 26.078 23.947 14.213 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.541 24.343 14.516 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.923 22.416 14.222 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.566 23.934 13.450 1.00 0.00 C ATOM 0 H ILE A 22 25.753 26.411 13.867 1.00 0.00 H new ATOM 0 HA ILE A 22 26.174 24.176 12.084 1.00 0.00 H new ATOM 0 HB ILE A 22 25.459 24.364 15.008 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.588 25.424 14.645 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.832 23.895 15.466 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.301 22.018 15.164 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.870 22.156 14.115 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.488 21.988 13.394 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.560 24.258 13.758 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.557 22.850 13.334 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.310 24.403 12.500 1.00 0.00 H new ATOM 346 N GLY A 23 23.184 24.695 13.384 1.00 0.00 N ATOM 347 CA GLY A 23 21.735 24.652 13.186 1.00 0.00 C ATOM 348 C GLY A 23 21.220 26.059 13.464 1.00 0.00 C ATOM 349 O GLY A 23 21.186 26.902 12.567 1.00 0.00 O ATOM 0 H GLY A 23 23.441 25.218 14.222 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.491 24.343 12.170 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.273 23.929 13.858 1.00 0.00 H new ATOM 353 N GLU A 24 20.907 26.330 14.730 1.00 0.00 N ATOM 354 CA GLU A 24 20.663 27.679 15.260 1.00 0.00 C ATOM 355 C GLU A 24 21.925 28.267 15.922 1.00 0.00 C ATOM 356 O GLU A 24 22.127 29.482 15.914 1.00 0.00 O ATOM 357 CB GLU A 24 19.524 27.654 16.294 1.00 0.00 C ATOM 358 CG GLU A 24 18.190 27.033 15.843 1.00 0.00 C ATOM 359 CD GLU A 24 17.715 27.385 14.427 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.043 28.456 13.865 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.958 26.578 13.845 1.00 0.00 O1- ATOM 0 H GLU A 24 20.813 25.601 15.437 1.00 0.00 H new ATOM 0 HA GLU A 24 20.384 28.309 14.415 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.873 27.109 17.171 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.331 28.679 16.612 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.277 25.949 15.914 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.416 27.337 16.548 1.00 0.00 H new ATOM 368 N LYS A 25 22.789 27.413 16.493 1.00 0.00 N ATOM 369 CA LYS A 25 24.005 27.790 17.225 1.00 0.00 C ATOM 370 C LYS A 25 25.096 28.309 16.282 1.00 0.00 C ATOM 371 O LYS A 25 25.513 27.604 15.363 1.00 0.00 O ATOM 372 CB LYS A 25 24.460 26.580 18.065 1.00 0.00 C ATOM 373 CG LYS A 25 25.569 26.890 19.087 1.00 0.00 C ATOM 374 CD LYS A 25 26.998 26.647 18.568 1.00 0.00 C ATOM 375 CE LYS A 25 28.063 26.919 19.641 1.00 0.00 C ATOM 376 NZ LYS A 25 28.080 28.337 20.071 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.653 26.403 16.455 1.00 0.00 H new ATOM 0 HA LYS A 25 23.793 28.621 17.898 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.597 26.178 18.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.813 25.799 17.392 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.480 27.931 19.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 25.409 26.279 19.975 1.00 0.00 H new ATOM 0 HD2 LYS A 25 27.087 25.616 18.224 1.00 0.00 H new ATOM 0 HD3 LYS A 25 27.183 27.288 17.706 1.00 0.00 H new ATOM 0 HE2 LYS A 25 27.875 26.282 20.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 29.045 26.648 19.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.898 28.502 20.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.150 28.952 19.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 27.204 28.553 20.588 1.00 0.00 H new ATOM 390 N CYS A 26 25.575 29.525 16.546 1.00 0.00 N ATOM 391 CA CYS A 26 26.677 30.178 15.836 1.00 0.00 C ATOM 392 C CYS A 26 28.051 29.764 16.392 1.00 0.00 C ATOM 393 O CYS A 26 28.246 29.764 17.612 1.00 0.00 O ATOM 394 CB CYS A 26 26.483 31.695 15.973 1.00 0.00 C ATOM 395 SG CYS A 26 27.866 32.712 15.390 1.00 0.00 S ATOM 0 H CYS A 26 25.191 30.106 17.291 1.00 0.00 H new ATOM 0 HA CYS A 26 26.661 29.873 14.790 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.587 31.981 15.422 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.300 31.927 17.022 1.00 0.00 H new ATOM 400 N GLU A 27 29.026 29.480 15.527 1.00 0.00 N ATOM 401 CA GLU A 27 30.435 29.296 15.899 1.00 0.00 C ATOM 402 C GLU A 27 31.404 29.796 14.804 1.00 0.00 C ATOM 403 O GLU A 27 31.006 30.058 13.669 1.00 0.00 O ATOM 404 CB GLU A 27 30.697 27.851 16.365 1.00 0.00 C ATOM 405 CG GLU A 27 30.506 26.771 15.300 1.00 0.00 C ATOM 406 CD GLU A 27 31.080 25.428 15.775 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.494 24.747 16.646 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.169 25.041 15.281 1.00 0.00 O1- ATOM 0 H GLU A 27 28.858 29.369 14.527 1.00 0.00 H new ATOM 0 HA GLU A 27 30.646 29.933 16.758 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.718 27.789 16.742 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.034 27.632 17.202 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.445 26.659 15.076 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.997 27.075 14.376 1.00 0.00 H new ATOM 415 N CYS A 28 32.683 29.974 15.158 1.00 0.00 N ATOM 416 CA CYS A 28 33.675 30.669 14.328 1.00 0.00 C ATOM 417 C CYS A 28 34.721 29.744 13.672 1.00 0.00 C ATOM 418 O CYS A 28 35.005 28.659 14.192 1.00 0.00 O ATOM 419 CB CYS A 28 34.332 31.751 15.188 1.00 0.00 C ATOM 420 SG CYS A 28 33.212 32.877 16.067 1.00 0.00 S ATOM 0 H CYS A 28 33.063 29.634 16.042 1.00 0.00 H new ATOM 0 HA CYS A 28 33.153 31.111 13.479 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.970 31.261 15.924 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.982 32.347 14.548 1.00 0.00 H new ATOM 425 N VAL A 29 35.358 30.195 12.577 1.00 0.00 N ATOM 426 CA VAL A 29 36.207 29.350 11.687 1.00 0.00 C ATOM 427 C VAL A 29 37.657 29.868 11.539 1.00 0.00 C ATOM 428 O VAL A 29 37.851 31.065 11.339 1.00 0.00 O ATOM 429 CB VAL A 29 35.563 29.104 10.294 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.034 29.127 10.286 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.954 30.132 9.232 1.00 0.00 C ATOM 0 H VAL A 29 35.304 31.167 12.273 1.00 0.00 H new ATOM 0 HA VAL A 29 36.266 28.389 12.199 1.00 0.00 H new ATOM 0 HB VAL A 29 35.950 28.111 10.063 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.673 28.947 9.274 1.00 0.00 H new ATOM 0 HG12 VAL A 29 33.655 28.350 10.950 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.683 30.100 10.628 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.462 29.888 8.291 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.644 31.126 9.556 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.035 30.117 9.091 1.00 0.00 H new ATOM 441 N PRO A 30 38.696 29.008 11.599 1.00 0.00 N ATOM 442 CA PRO A 30 40.109 29.416 11.661 1.00 0.00 C ATOM 443 C PRO A 30 40.701 29.937 10.328 1.00 0.00 C ATOM 444 O PRO A 30 41.464 29.234 9.654 1.00 0.00 O ATOM 445 CB PRO A 30 40.843 28.176 12.205 1.00 0.00 C ATOM 446 CG PRO A 30 40.015 27.019 11.653 1.00 0.00 C ATOM 447 CD PRO A 30 38.593 27.568 11.762 1.00 0.00 C ATOM 0 HA PRO A 30 40.227 30.288 12.304 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.876 28.134 11.859 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.871 28.169 13.295 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.283 26.780 10.624 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.147 26.108 12.236 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.950 27.135 10.996 1.00 0.00 H new ATOM 0 HD3 PRO A 30 38.153 27.317 12.727 1.00 0.00 H new ATOM 455 N TYR A 31 40.337 31.166 9.936 1.00 0.00 N ATOM 456 CA TYR A 31 40.963 31.946 8.853 1.00 0.00 C ATOM 457 C TYR A 31 42.393 32.397 9.204 1.00 0.00 C ATOM 458 O TYR A 31 42.594 33.498 9.768 1.00 0.00 O ATOM 459 CB TYR A 31 40.054 33.132 8.482 1.00 0.00 C ATOM 460 CG TYR A 31 39.105 32.824 7.346 1.00 0.00 C ATOM 461 CD1 TYR A 31 39.572 32.971 6.029 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.795 32.366 7.584 1.00 0.00 C ATOM 463 CE1 TYR A 31 38.734 32.675 4.944 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.961 32.054 6.495 1.00 0.00 C ATOM 465 CZ TYR A 31 37.421 32.217 5.166 1.00 0.00 C ATOM 466 OH TYR A 31 36.627 31.917 4.104 1.00 0.00 O ATOM 467 OXT TYR A 31 43.351 31.682 8.849 1.00 0.00 O1- ATOM 0 H TYR A 31 39.568 31.666 10.381 1.00 0.00 H new ATOM 0 HA TYR A 31 41.067 31.301 7.981 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.477 33.427 9.359 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.675 33.985 8.207 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.581 33.313 5.851 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.433 32.255 8.595 1.00 0.00 H new ATOM 0 HE1 TYR A 31 39.097 32.799 3.934 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.961 31.687 6.674 1.00 0.00 H new ATOM 0 HH TYR A 31 35.752 31.614 4.425 1.00 0.00 H new